Purchase of a Quantum Chemical Visualization System

购买量子化学可视化系统

• 批准号: 9300993
• 负责人: Yngve Ohrn
• 金额: $ 11.8万
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-07-01 至 1994-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9300993&HistoricalAwards=false
• 关键词: Purchase; Quantum; Chemical; Visualization; System

This award from the Chemistry Research Instrumentation Program will assist the Department of Chemistry at the University of Florida in the purchase of a quantum chemical visualization system. Specific areas of research include: 1) Time-dependent methods for scattering, reactions, and the dynamical evolution of molecular properties, 2) Semi-empirical treatment of extremely large molecules such as neurotoxins, including solvent effects via self-consistent reaction fields, 3) Novel applications and enhancements of density functional theory for prediction of properties of ultra-thin (quasi-molecular) films, 4) Predictive calculation of polymer structures for synthesis to realize large conductivities and possible superconductivity, 5) Development of methods, algorithms and software to visualize, rapidly and effectively, the data obtained in the above projects. %%% The computer hardware and software in the quntum mechanical visualization systems allows one to simulate interactions that take place in molecules in a real laboratory environment and to present these interactions in a visual manner.

这份来自化学研究仪器项目的合同将协助佛罗里达大学化学系购买量子化学可视化系统。具体研究领域包括：1)散射、反应和分子性质动态演化的时间依赖方法；2)通过自洽反应场对特大分子（如神经毒素）进行半经验处理，包括溶剂效应；3)密度泛函理论在超薄（准分子）薄膜性能预测中的新应用和改进；4)聚合物结构的预测计算，以实现大电导率和可能的超导性；5)方法的发展；算法和软件可视化，快速有效地，在上述项目中获得的数据。量子力学可视化系统中的计算机硬件和软件允许人们模拟在真实的实验室环境中分子中发生的相互作用，并以可视化的方式呈现这些相互作用。